Vibrational Frequencies calculated at wB97X-D/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3223 |
3083 |
23.86 |
|
|
|
2 |
A' |
3191 |
3052 |
1.74 |
|
|
|
3 |
A' |
3153 |
3016 |
13.33 |
|
|
|
4 |
A' |
3043 |
2911 |
2.79 |
|
|
|
5 |
A' |
1829 |
1750 |
212.05 |
|
|
|
6 |
A' |
1727 |
1652 |
18.53 |
|
|
|
7 |
A' |
1664 |
1592 |
3.92 |
|
|
|
8 |
A' |
1433 |
1370 |
0.48 |
|
|
|
9 |
A' |
1408 |
1347 |
26.02 |
|
|
|
10 |
A' |
1366 |
1306 |
1.92 |
|
|
|
11 |
A' |
1342 |
1283 |
8.60 |
|
|
|
12 |
A' |
1257 |
1202 |
5.47 |
|
|
|
13 |
A' |
1227 |
1174 |
3.62 |
|
|
|
14 |
A' |
1038 |
993 |
15.09 |
|
|
|
15 |
A' |
974 |
932 |
7.12 |
|
|
|
16 |
A' |
945 |
904 |
5.27 |
|
|
|
17 |
A' |
750 |
718 |
12.53 |
|
|
|
18 |
A' |
594 |
568 |
4.45 |
|
|
|
19 |
A' |
506 |
484 |
14.87 |
|
|
|
20 |
A' |
450 |
430 |
14.29 |
|
|
|
21 |
A" |
3075 |
2941 |
0.83 |
|
|
|
22 |
A" |
1199 |
1147 |
4.13 |
|
|
|
23 |
A" |
1011 |
967 |
1.59 |
|
|
|
24 |
A" |
990 |
947 |
0.32 |
|
|
|
25 |
A" |
876 |
838 |
0.46 |
|
|
|
26 |
A" |
781 |
747 |
32.68 |
|
|
|
27 |
A" |
555 |
530 |
8.87 |
|
|
|
28 |
A" |
438 |
419 |
19.63 |
|
|
|
29 |
A" |
279 |
267 |
1.94 |
|
|
|
30 |
A" |
49 |
47 |
5.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20185.3 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 19307.2 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.273 |
|
|
|
2 |
C |
0.029 |
|
|
|
3 |
C |
0.143 |
|
|
|
4 |
C |
-0.199 |
|
|
|
5 |
C |
-0.201 |
|
|
|
6 |
C |
0.023 |
|
|
|
7 |
O |
-0.297 |
|
|
|
8 |
H |
0.150 |
|
|
|
9 |
H |
0.179 |
|
|
|
10 |
H |
0.131 |
|
|
|
11 |
H |
0.136 |
|
|
|
12 |
H |
0.179 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.204 |
-1.775 |
0.000 |
2.830 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.186 |
3.092 |
0.000 |
y |
3.092 |
-46.236 |
0.000 |
z |
0.000 |
0.000 |
-40.090 |
|
Traceless |
| x | y | z |
x |
4.977 |
3.092 |
0.000 |
y |
3.092 |
-7.098 |
0.000 |
z |
0.000 |
0.000 |
2.122 |
|
Polar |
3z2-r2 | 4.243 |
x2-y2 | 8.050 |
xy | 3.092 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.939 |
0.551 |
0.000 |
y |
0.551 |
11.128 |
0.000 |
z |
0.000 |
0.000 |
4.869 |
<r2> (average value of r
2) Å
2
<r2> |
178.329 |
(<r2>)1/2 |
13.354 |